3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide

C26H27N3O4 — CID 27153042

IUPAC3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCOc1ccc([C@@H](NC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)c2nccn2C)cc1
InChIInChI=1S/C26H27N3O4/c1-16-5-10-20-17(2)21(26(31)33-22(20)15-16)11-12-23(30)28-24(25-27-13-14-29(25)3)18-6-8-19(32-4)9-7-18/h5-10,13-15,24H,11-12H2,1-4H3,(H,28,30)/t24-/m1/s1
InChIKeyIQEDPWASUCASGV-XMMPIXPASA-N
MW445.52 g/mol
LogP3.99
Rot. Bonds7

About 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide

3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 27153042) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
PubChem CID27153042
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCOc1ccc([C@@H](NC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)c2nccn2C)cc1
InChIInChI=1S/C26H27N3O4/c1-16-5-10-20-17(2)21(26(31)33-22(20)15-16)11-12-23(30)28-24(25-27-13-14-29(25)3)18-6-8-19(32-4)9-7-18/h5-10,13-15,24H,11-12H2,1-4H3,(H,28,30)/t24-/m1/s1
InChIKeyIQEDPWASUCASGV-XMMPIXPASA-N
XLogP3.99
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylphenyl)-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 134024637
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 46554584
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 42924338
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 51272048
4-amino-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
CID 120564384
N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methylphenoxy)acetamide
CID 40952513
N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 27152244
2-(2,4-dimethylquinolin-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25350381
3-cyclopentyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 25346365
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269269
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The IUPAC name of 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide (CID 27153042) is 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide is COc1ccc([C@@H](NC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)c2nccn2C)cc1.
What is the InChIKey of 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The InChIKey is IQEDPWASUCASGV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3O4/c1-16-5-10-20-17(2)21(26(31)33-22(20)15-16)11-12-23(30)28-24(25-27-13-14-29(25)3)18-6-8-19(32-4)9-7-18/h5-10,13-15,24H,11-12H2,1-4H3,(H,28,30)/t24-/m1/s1.
What are the key properties of 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 445.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 27153042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).